(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid

C15H8Cl4O2 — CID 134622867

IUPAC(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H8Cl4O2/c16-11-5-9(2-1-8(11)3-4-14(20)21)10-6-12(17)15(19)13(18)7-10/h1-7H,(H,20,21)/b4-3+
InChIKeyGJNWOOAGTADYML-ONEGZZNKSA-N
MW362.04 g/mol
LogP6.07
Rot. Bonds3

About (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid (PubChem CID 134622867) has the molecular formula C15H8Cl4O2 and a molecular weight of 362.04 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
PubChem CID134622867
Molecular FormulaC15H8Cl4O2
Molecular Weight362.04 g/mol
Exact Mass359.93
IUPAC Name(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H8Cl4O2/c16-11-5-9(2-1-8(11)3-4-14(20)21)10-6-12(17)15(19)13(18)7-10/h1-7H,(H,20,21)/b4-3+
InChIKeyGJNWOOAGTADYML-ONEGZZNKSA-N
XLogP6.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.04
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 118806469
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid
CID 91755266
(E)-3-[5-(3,5-dichlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 134621691
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid
CID 90380857
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134628162
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid
CID 150662250

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid (CID 134622867) is (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid?
The InChIKey is GJNWOOAGTADYML-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H8Cl4O2/c16-11-5-9(2-1-8(11)3-4-14(20)21)10-6-12(17)15(19)13(18)7-10/h1-7H,(H,20,21)/b4-3+.
What are the key properties of (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid has a molecular weight of 362.04 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134622867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).